About [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate
[4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate (PubChem CID 59447924) has the molecular formula C35H42N4O6
and a molecular weight of 614.74 g/mol. Its IUPAC name is [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate.
Molecular Properties
| Compound Name | [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate |
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| PubChem CID | 59447924 |
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| Molecular Formula | C35H42N4O6 |
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| Molecular Weight | 614.74 g/mol |
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| Exact Mass | 614.31 |
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| IUPAC Name | [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate |
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| SMILES | CC(=O)NCCc1ccccc1Oc1ccccc1CCC(=O)N1CCNC[C@H]1Cc1ccc(OC(=O)N2CCOCC2)cc1 |
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| InChI | InChI=1S/C35H42N4O6/c1-26(40)37-17-16-29-7-3-5-9-33(29)45-32-8-4-2-6-28(32)12-15-34(41)39-19-18-36-25-30(39)24-27-10-13-31(14-11-27)44-35(42)38-20-22-43-23-21-38/h2-11,13-14,30,36H,12,15-25H2,1H3,(H,37,40)/t30-/m1/s1 |
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| InChIKey | AQQLPCCTGGXDLI-SSEXGKCCSA-N |
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| XLogP | 3.96 |
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| TPSA | 109.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 614.74 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate?
The IUPAC name of [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate (CID 59447924) is [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate.
What is the SMILES notation for [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate?
The canonical SMILES for [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate is CC(=O)NCCc1ccccc1Oc1ccccc1CCC(=O)N1CCNC[C@H]1Cc1ccc(OC(=O)N2CCOCC2)cc1.
What is the InChIKey of [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate?
The InChIKey is AQQLPCCTGGXDLI-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-26(40)37-17-16-29-7-3-5-9-33(29)45-32-8-4-2-6-28(32)12-15-34(41)39-19-18-36-25-30(39)24-27-10-13-31(14-11-27)44-35(42)38-20-22-43-23-21-38/h2-11,13-14,30,36H,12,15-25H2,1H3,(H,37,40)/t30-/m1/s1.
What are the key properties of [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate?
[4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate has a molecular weight of 614.74 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate is sourced from PubChem (CID 59447924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).